(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

C33H38F3N3O5 — CID 67333851

IUPAC(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccc(C)cc34)CC2)[C@@H]2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C33H38F3N3O5/c1-5-42-23-12-10-22(11-13-23)7-6-8-24(29-31(41)44-32(3,4)43-29)30(40)39-17-15-38(16-18-39)27-20-28(33(34,35)36)37-26-14-9-21(2)19-25(26)27/h9-14,19-20,24,29H,5-8,15-18H2,1-4H3/t24-,29+/m1/s1
InChIKeyNWFKDWCKJNJMOA-GIGWZHCTSA-N
MW613.68 g/mol
LogP5.93
Rot. Bonds9

About (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67333851) has the molecular formula C33H38F3N3O5 and a molecular weight of 613.68 g/mol. Its IUPAC name is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID67333851
Molecular FormulaC33H38F3N3O5
Molecular Weight613.68 g/mol
Exact Mass613.28
IUPAC Name(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccc(C)cc34)CC2)[C@@H]2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C33H38F3N3O5/c1-5-42-23-12-10-22(11-13-23)7-6-8-24(29-31(41)44-32(3,4)43-29)30(40)39-17-15-38(16-18-39)27-20-28(33(34,35)36)37-26-14-9-21(2)19-25(26)27/h9-14,19-20,24,29H,5-8,15-18H2,1-4H3/t24-,29+/m1/s1
InChIKeyNWFKDWCKJNJMOA-GIGWZHCTSA-N
XLogP5.93
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 67333985
2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 77269420
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 59432787
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67332716
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 58487973
[6-methyl-2-(trifluoromethyl)quinolin-4-yl]boronic acid
CID 75486024
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 174523621
(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
4-(4-methylpiperazin-1-yl)-2,6-bis(trifluoromethyl)quinoline
CID 21029579
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 91631639
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67333851) is (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3cc(C(F)(F)F)nc4ccc(C)cc34)CC2)[C@@H]2OC(C)(C)OC2=O)cc1.
What is the InChIKey of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is NWFKDWCKJNJMOA-GIGWZHCTSA-N. The full InChI is InChI=1S/C33H38F3N3O5/c1-5-42-23-12-10-22(11-13-23)7-6-8-24(29-31(41)44-32(3,4)43-29)30(40)39-17-15-38(16-18-39)27-20-28(33(34,35)36)37-26-14-9-21(2)19-25(26)27/h9-14,19-20,24,29H,5-8,15-18H2,1-4H3/t24-,29+/m1/s1.
What are the key properties of (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 613.68 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67333851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).